2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol

C23H30N4O3S — CID 67451835

IUPAC2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
SMILESCc1cncc(N2[C@]3(C=CS2(O)O)CCN(Cc2ccc(O)c(C4CC4)c2)[C@@H](C)C3)n1
InChIInChI=1S/C23H30N4O3S/c1-16-13-24-14-22(25-16)27-23(8-10-31(27,29)30)7-9-26(17(2)12-23)15-18-3-6-21(28)20(11-18)19-4-5-19/h3,6,8,10-11,13-14,17,19,28-30H,4-5,7,9,12,15H2,1-2H3/t17-,23-/m0/s1
InChIKeyZSKHZOAEZZNTFE-SBUREZEXSA-N
MW442.59 g/mol
LogP4.79
Rot. Bonds4

About 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol

2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol (PubChem CID 67451835) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol.

Molecular Properties

Compound Name2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
PubChem CID67451835
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol
SMILESCc1cncc(N2[C@]3(C=CS2(O)O)CCN(Cc2ccc(O)c(C4CC4)c2)[C@@H](C)C3)n1
InChIInChI=1S/C23H30N4O3S/c1-16-13-24-14-22(25-16)27-23(8-10-31(27,29)30)7-9-26(17(2)12-23)15-18-3-6-21(28)20(11-18)19-4-5-19/h3,6,8,10-11,13-14,17,19,28-30H,4-5,7,9,12,15H2,1-2H3/t17-,23-/m0/s1
InChIKeyZSKHZOAEZZNTFE-SBUREZEXSA-N
XLogP4.79
TPSA92.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The IUPAC name of 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol (CID 67451835) is 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol.
What is the SMILES notation for 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The canonical SMILES for 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol is Cc1cncc(N2[C@]3(C=CS2(O)O)CCN(Cc2ccc(O)c(C4CC4)c2)[C@@H](C)C3)n1.
What is the InChIKey of 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
The InChIKey is ZSKHZOAEZZNTFE-SBUREZEXSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-16-13-24-14-22(25-16)27-23(8-10-31(27,29)30)7-9-26(17(2)12-23)15-18-3-6-21(28)20(11-18)19-4-5-19/h3,6,8,10-11,13-14,17,19,28-30H,4-5,7,9,12,15H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol?
2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol has a molecular weight of 442.59 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[(5R,7S)-2,2-dihydroxy-7-methyl-1-(6-methylpyrazin-2-yl)-2λ4-thia-1,8-diazaspiro[4.5]dec-3-en-8-yl]methyl]phenol is sourced from PubChem (CID 67451835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).